orthosulfamuron_CONF394_gas

Title:	orthosulfamuron_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425914
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF394_gas
S	1.857524	0.266640	2.232458
O	1.689747	1.580364	2.800234
O	2.348232	-0.859947	2.968743
O	1.601960	1.562985	-1.362988
O	0.471153	-2.345726	1.247505
O	-5.305914	0.134512	-1.232424
O	-2.243842	3.245324	0.353191
N	2.807756	0.485377	0.896648
N	0.312336	-0.034395	-2.300959
N	0.326721	-0.088554	1.639422
N	-1.433468	-1.270599	0.705973
N	-3.366587	-0.573986	-0.264392
N	-1.833146	1.013101	0.572668
C	3.057811	-0.583833	0.008295
C	2.429421	-0.646296	-1.242327
C	1.415230	0.382393	-1.631692
C	3.982967	-1.553522	0.371296
C	2.835673	-1.627606	-2.143952
C	4.330868	-2.552449	-0.518745
C	3.778963	-2.574944	-1.791091
C	-0.578399	0.942373	-2.888472
C	-0.138333	-1.404103	-2.424664
C	-0.129704	-1.305850	1.212508
C	-2.237718	-0.223617	0.332649
C	-4.159035	0.418891	-0.641239
C	-2.624972	1.999338	0.164398
C	-3.839250	1.760056	-0.461114
C	-5.651437	-1.228125	-1.421753
C	-0.944022	3.492515	0.881827
H	2.561717	1.344130	0.408639
H	4.442101	-1.501477	1.347708
H	2.414536	-1.646833	-3.140687
H	5.057716	-3.298628	-0.227836
H	4.082265	-3.327244	-2.506339
H	-0.278955	0.718369	1.454611
H	-1.548696	0.944251	-2.386799
H	-0.746540	0.703063	-3.940615
H	-0.152198	1.937069	-2.820343
H	0.354880	-2.059275	-1.712977
H	-1.211374	-1.441608	-2.225855
H	0.022319	-1.796935	-3.432227
H	-4.488759	2.558065	-0.786224
H	-5.726262	-1.762510	-0.474434
H	-4.930330	-1.745077	-2.055776
H	-6.621878	-1.219016	-1.910610
H	-0.166302	3.071322	0.242933
H	-0.831566	3.101552	1.893661
H	-0.841385	4.573585	0.907005
H	-1.794454	-2.181944	0.468068

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N10	1.679646
S1	N8	1.653836
S1	O2	1.440968
S1	O3	1.432518
O4	C16	1.225099
O5	C23	1.201497
O6	C28	1.418454
O6	C25	1.321250
O7	C29	1.424813
O7	C26	1.316580
N8	C14	1.412412
N8	H30	1.017912
N9	C22	1.447241
N9	C21	1.446602
N9	C16	1.355731
N10	C23	1.368353
N10	H35	1.025731
N11	C23	1.399150
N11	C24	1.371991
N11	H49	1.008692
N12	C25	1.325063
N12	C24	1.324221
N13	C26	1.329036
N13	C24	1.323163
C14	C15	1.401011
C14	C17	1.388517
C15	C16	1.496125
C15	C18	1.393175
C17	C19	1.382412
C17	H31	1.080228
C18	C20	1.382663
C18	H32	1.082223
C19	C20	1.387072
C19	H33	1.081536
C20	H34	1.081447
C21	H36	1.092317
C21	H37	1.092037
C21	H38	1.084301
C22	H41	1.093302
C22	H40	1.091947
C22	H39	1.085821
C25	C27	1.390479
C26	C27	1.386720
C27	H42	1.079063
C28	H44	1.090514
C28	H43	1.090220
C28	H45	1.086655
C29	H46	1.091072
C29	H47	1.090553
C29	H48	1.086223

Total SCF energy

	Value	Units
Total Energy	-1799.98975411	Eh
Nuclear Repulsion	3332.13082386	Eh
Electronic Energy	-5132.12057797	Eh
One Electron Energy	-9091.97268167	Eh
Two Electron Energy	3959.85210370	Eh
Potential Energy	-3593.43156395	Eh
Kinetic Energy	1793.44180983	Eh
Virial Ratio	2.00365105
Dispersion correction	-0.034402564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.84240	8.02226	-1.82014
y	-2.60286	2.01971	-0.58315
z	-19.50116	17.01996	-2.48120
μ [Debye]			7.96088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.98975411	Eh
Final Single Point Energy	-1800.02415668
Nuclear Repulsion	3332.13082386	Eh
Dispersion correction	-0.034402564	Eh

Report data

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